3-(3-bromo-2,6-difluorophenyl)prop-2-yn-1-amine

C9H6BrF2N — CID 106943181

IUPAC3-(3-bromo-2,6-difluorophenyl)prop-2-yn-1-amine
SMILESNCC#Cc1c(F)ccc(Br)c1F
InChIInChI=1S/C9H6BrF2N/c10-7-3-4-8(11)6(9(7)12)2-1-5-13/h3-4H,5,13H2
InChIKeyCZWKSFJGXHGNMG-UHFFFAOYSA-N
MW246.05 g/mol
LogP2.04
Rot. Bonds

About 3-(3-bromo-2,6-difluorophenyl)prop-2-yn-1-amine

3-(3-bromo-2,6-difluorophenyl)prop-2-yn-1-amine (PubChem CID 106943181) has the molecular formula C9H6BrF2N and a molecular weight of 246.05 g/mol. Its IUPAC name is 3-(3-bromo-2,6-difluorophenyl)prop-2-yn-1-amine.

Molecular Properties

Compound Name3-(3-bromo-2,6-difluorophenyl)prop-2-yn-1-amine
PubChem CID106943181
Molecular FormulaC9H6BrF2N
Molecular Weight246.05 g/mol
Exact Mass244.97
IUPAC Name3-(3-bromo-2,6-difluorophenyl)prop-2-yn-1-amine
SMILESNCC#Cc1c(F)ccc(Br)c1F
InChIInChI=1S/C9H6BrF2N/c10-7-3-4-8(11)6(9(7)12)2-1-5-13/h3-4H,5,13H2
InChIKeyCZWKSFJGXHGNMG-UHFFFAOYSA-N
XLogP2.04
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.05
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

6-(3-bromo-2,6-difluorophenyl)hex-5-yn-1-amine
CID 106208884
1-bromo-3-[2-(2,4-difluorophenyl)ethynyl]-2,4-difluorobenzene
CID 71089903
3,6-dibromo-2-fluorobenzonitrile
CID 50997948
2-(3-bromo-2,6-difluorophenyl)propan-1-amine
CID 106943854
2-(aminomethyl)-6-bromo-3-fluorobenzonitrile
CID 171013972
3-(4-bromo-3-chlorophenyl)prop-2-yn-1-amine
CID 151348570
3-(2-fluorophenyl)prop-2-yn-1-amine;hydrochloride
CID 75365738
3-(2,3,4,5-tetrafluorophenyl)prop-2-yn-1-amine
CID 130993739
(4-bromo-2,3-difluorophenyl)methanamine
CID 66820102
3-(3-bromo-2,6-difluorophenyl)-2-fluoropropan-1-amine
CID 106273471
5-(2,6-difluorophenyl)pent-4-yn-1-amine
CID 106220097
O-[(3-bromo-2,6-difluorophenyl)methyl]hydroxylamine
CID 106264573

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-2,6-difluorophenyl)prop-2-yn-1-amine?
The IUPAC name of 3-(3-bromo-2,6-difluorophenyl)prop-2-yn-1-amine (CID 106943181) is 3-(3-bromo-2,6-difluorophenyl)prop-2-yn-1-amine.
What is the SMILES notation for 3-(3-bromo-2,6-difluorophenyl)prop-2-yn-1-amine?
The canonical SMILES for 3-(3-bromo-2,6-difluorophenyl)prop-2-yn-1-amine is NCC#Cc1c(F)ccc(Br)c1F.
What is the InChIKey of 3-(3-bromo-2,6-difluorophenyl)prop-2-yn-1-amine?
The InChIKey is CZWKSFJGXHGNMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrF2N/c10-7-3-4-8(11)6(9(7)12)2-1-5-13/h3-4H,5,13H2.
What are the key properties of 3-(3-bromo-2,6-difluorophenyl)prop-2-yn-1-amine?
3-(3-bromo-2,6-difluorophenyl)prop-2-yn-1-amine has a molecular weight of 246.05 g/mol, XLogP of 2.04, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-2,6-difluorophenyl)prop-2-yn-1-amine is sourced from PubChem (CID 106943181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).